3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane

C22H28OS2 — CID 135021690

IUPAC3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
SMILESCCCCCC1OCCC1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H28OS2/c1-2-3-6-15-21-20(16-17-23-21)22(24-18-11-7-4-8-12-18)25-19-13-9-5-10-14-19/h4-5,7-14,20-22H,2-3,6,15-17H2,1H3
InChIKeyHALXXYJDUBEHCF-UHFFFAOYSA-N
MW372.60 g/mol
LogP6.88
Rot. Bonds9

About 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane

3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane (PubChem CID 135021690) has the molecular formula C22H28OS2 and a molecular weight of 372.60 g/mol. Its IUPAC name is 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane.

Molecular Properties

Compound Name3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
PubChem CID135021690
Molecular FormulaC22H28OS2
Molecular Weight372.60 g/mol
Exact Mass372.16
IUPAC Name3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
SMILESCCCCCC1OCCC1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H28OS2/c1-2-3-6-15-21-20(16-17-23-21)22(24-18-11-7-4-8-12-18)25-19-13-9-5-10-14-19/h4-5,7-14,20-22H,2-3,6,15-17H2,1H3
InChIKeyHALXXYJDUBEHCF-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
(2S,3R)-2-butyl-3-[(1R)-1-phenylsulfanylethyl]oxirane
CID 11031888
(2R)-2-butyl-3-(2-phenylethynyl)oxolane
CID 11746391
2-pentyloxetane;phenol
CID 67793049
pentadecan-3-ylsulfanylbenzene
CID 22237783
2-pentyloxolane-3-carboxylic acid
CID 79368786
[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
CID 101049660
[(1S,2R)-1,2-difluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]sulfanylbenzene
CID 101049674
2-butyl-3-(phenylsulfanylmethyl)oxirane
CID 135050582
2-phenylsulfanylheptanoic acid
CID 57359587
1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
1-phenylsulfanylundecan-2-ol
CID 65142065

Frequently Asked Questions

What is the IUPAC name of 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane?
The IUPAC name of 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane (CID 135021690) is 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane.
What is the SMILES notation for 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane?
The canonical SMILES for 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane is CCCCCC1OCCC1C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane?
The InChIKey is HALXXYJDUBEHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS2/c1-2-3-6-15-21-20(16-17-23-21)22(24-18-11-7-4-8-12-18)25-19-13-9-5-10-14-19/h4-5,7-14,20-22H,2-3,6,15-17H2,1H3.
What are the key properties of 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane?
3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane has a molecular weight of 372.60 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane is sourced from PubChem (CID 135021690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).